2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C20H25ClN6O3S — CID 16902470

IUPAC2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)COc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H25ClN6O3S/c1-3-31-20-25-18(23-9-11-29-2)16-12-24-27(19(16)26-20)10-8-22-17(28)13-30-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,28)(H,23,25,26)
InChIKeyCZNSMTDNTHFVOR-UHFFFAOYSA-N
MW464.98 g/mol
LogP2.85
Rot. Bonds12

About 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16902470) has the molecular formula C20H25ClN6O3S and a molecular weight of 464.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16902470
Molecular FormulaC20H25ClN6O3S
Molecular Weight464.98 g/mol
Exact Mass464.14
IUPAC Name2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCSc1nc(NCCOC)c2cnn(CCNC(=O)COc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C20H25ClN6O3S/c1-3-31-20-25-18(23-9-11-29-2)16-12-24-27(19(16)26-20)10-8-22-17(28)13-30-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,28)(H,23,25,26)
InChIKeyCZNSMTDNTHFVOR-UHFFFAOYSA-N
XLogP2.85
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902484
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902032
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902335
2-(4-propan-2-ylphenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903222
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
2-(4-fluorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903224
2-(2,4-dichlorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903211
methyl 2-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylcarbamoyl]benzoate
CID 16902532
2-ethylsulfanyl-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902524
4-ethoxy-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901976

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16902470) is 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCSc1nc(NCCOC)c2cnn(CCNC(=O)COc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is CZNSMTDNTHFVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O3S/c1-3-31-20-25-18(23-9-11-29-2)16-12-24-27(19(16)26-20)10-8-22-17(28)13-30-15-6-4-14(21)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,28)(H,23,25,26).
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 464.98 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16902470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).